mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-09-12 02:38:31 +02:00
renamed three_body_ints in ortho_three_e_ints
This commit is contained in:
parent
cc16cea1b0
commit
00081668f2
@ -3,6 +3,8 @@ BEGIN_PROVIDER [ double precision, mo_v_ij_erf_rk_cst_mu_naive, ( mo_num, mo_num
|
|||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! int dr phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1 )/(2|r - R|) on the MO basis
|
! int dr phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1 )/(2|r - R|) on the MO basis
|
||||||
|
!
|
||||||
|
! WARNING: not on the BI-ORTHO MOs
|
||||||
END_DOC
|
END_DOC
|
||||||
integer :: i,j,k,l,ipoint
|
integer :: i,j,k,l,ipoint
|
||||||
do ipoint = 1, n_points_final_grid
|
do ipoint = 1, n_points_final_grid
|
||||||
@ -23,6 +25,8 @@ BEGIN_PROVIDER [ double precision, mo_v_ij_erf_rk_cst_mu, ( mo_num, mo_num,n_poi
|
|||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! int dr phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/(2|r - R|) on the MO basis
|
! int dr phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/(2|r - R|) on the MO basis
|
||||||
|
!
|
||||||
|
! WARNING: not on the BI-ORTHO MOs
|
||||||
END_DOC
|
END_DOC
|
||||||
integer :: ipoint
|
integer :: ipoint
|
||||||
!$OMP PARALLEL &
|
!$OMP PARALLEL &
|
||||||
@ -42,6 +46,8 @@ BEGIN_PROVIDER [ double precision, mo_v_ij_erf_rk_cst_mu_transp, ( n_points_fina
|
|||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! int dr phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/(2|r - R|) on the MO basis
|
! int dr phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/(2|r - R|) on the MO basis
|
||||||
|
!
|
||||||
|
! WARNING: not on the BI-ORTHO MOs
|
||||||
END_DOC
|
END_DOC
|
||||||
integer :: ipoint,i,j
|
integer :: ipoint,i,j
|
||||||
do i = 1, mo_num
|
do i = 1, mo_num
|
||||||
@ -59,6 +65,8 @@ BEGIN_PROVIDER [ double precision, mo_x_v_ij_erf_rk_cst_mu_naive, ( mo_num, mo_n
|
|||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! int dr x * phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1 )/|r - R| on the MO basis
|
! int dr x * phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1 )/|r - R| on the MO basis
|
||||||
|
!
|
||||||
|
! WARNING: not on the BI-ORTHO MOs
|
||||||
END_DOC
|
END_DOC
|
||||||
integer :: i,j,k,l,ipoint,m
|
integer :: i,j,k,l,ipoint,m
|
||||||
do ipoint = 1, n_points_final_grid
|
do ipoint = 1, n_points_final_grid
|
||||||
@ -81,6 +89,8 @@ BEGIN_PROVIDER [ double precision, mo_x_v_ij_erf_rk_cst_mu, ( mo_num, mo_num,3,n
|
|||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! int dr x * phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/2|r - R| on the MO basis
|
! int dr x * phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/2|r - R| on the MO basis
|
||||||
|
!
|
||||||
|
! WARNING: not on the BI-ORTHO MOs
|
||||||
END_DOC
|
END_DOC
|
||||||
integer :: ipoint,m
|
integer :: ipoint,m
|
||||||
!$OMP PARALLEL &
|
!$OMP PARALLEL &
|
||||||
@ -119,6 +129,8 @@ BEGIN_PROVIDER [ double precision, x_W_ij_erf_rk, ( n_points_final_grid,3,mo_num
|
|||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! W_mn^X(R) = \int dr phi_m(r) phi_n(r) (1 - erf(mu |r-R|)) (x-X)
|
! W_mn^X(R) = \int dr phi_m(r) phi_n(r) (1 - erf(mu |r-R|)) (x-X)
|
||||||
|
!
|
||||||
|
! WARNING: not on the BI-ORTHO MOs
|
||||||
END_DOC
|
END_DOC
|
||||||
include 'constants.include.F'
|
include 'constants.include.F'
|
||||||
integer :: ipoint,m,i,j
|
integer :: ipoint,m,i,j
|
||||||
@ -160,48 +172,3 @@ BEGIN_PROVIDER [ double precision, sqrt_weight_at_r, (n_points_final_grid)]
|
|||||||
enddo
|
enddo
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
!BEGIN_PROVIDER [ double precision, mos_in_r_array_transp_sq_weight, (n_points_final_grid,mo_num)]
|
|
||||||
|
|
||||||
|
|
||||||
!BEGIN_PROVIDER [ double precision, gauss_ij_rk_transp, (ao_num, ao_num, n_points_final_grid) ]
|
|
||||||
! implicit none
|
|
||||||
! integer :: i,j,ipoint
|
|
||||||
! do ipoint = 1, n_points_final_grid
|
|
||||||
! do j = 1, ao_num
|
|
||||||
! do i = 1, ao_num
|
|
||||||
! gauss_ij_rk_transp(i,j,ipoint) = gauss_ij_rk(ipoint,i,j)
|
|
||||||
! enddo
|
|
||||||
! enddo
|
|
||||||
! enddo
|
|
||||||
!END_PROVIDER
|
|
||||||
!
|
|
||||||
!
|
|
||||||
!BEGIN_PROVIDER [ double precision, mo_gauss_ij_rk, ( mo_num, mo_num,n_points_final_grid)]
|
|
||||||
! implicit none
|
|
||||||
! integer :: ipoint
|
|
||||||
! !$OMP PARALLEL &
|
|
||||||
! !$OMP DEFAULT (NONE) &
|
|
||||||
! !$OMP PRIVATE (ipoint) &
|
|
||||||
! !$OMP SHARED (n_points_final_grid,gauss_ij_rk_transp,mo_gauss_ij_rk)
|
|
||||||
! !$OMP DO SCHEDULE (dynamic)
|
|
||||||
! do ipoint = 1, n_points_final_grid
|
|
||||||
! call ao_to_mo(gauss_ij_rk_transp(1,1,ipoint),size(gauss_ij_rk_transp,1),mo_gauss_ij_rk(1,1,ipoint),size(mo_gauss_ij_rk,1))
|
|
||||||
! enddo
|
|
||||||
! !$OMP END DO
|
|
||||||
! !$OMP END PARALLEL
|
|
||||||
!
|
|
||||||
!END_PROVIDER
|
|
||||||
!
|
|
||||||
!BEGIN_PROVIDER [ double precision, mo_gauss_ij_rk_transp, (n_points_final_grid, mo_num, mo_num)]
|
|
||||||
! implicit none
|
|
||||||
! integer :: i,j,ipoint
|
|
||||||
! do ipoint = 1, n_points_final_grid
|
|
||||||
! do j = 1, mo_num
|
|
||||||
! do i = 1, mo_num
|
|
||||||
! mo_gauss_ij_rk_transp(ipoint,i,j) = mo_gauss_ij_rk(i,j,ipoint)
|
|
||||||
! enddo
|
|
||||||
! enddo
|
|
||||||
! enddo
|
|
||||||
!
|
|
||||||
!END_PROVIDER
|
|
||||||
!
|
|
@ -1,6 +1,6 @@
|
|||||||
hartree_fock
|
hartree_fock
|
||||||
bi_ortho_mos
|
bi_ortho_mos
|
||||||
three_body_ints
|
ortho_three_e_ints
|
||||||
bi_ort_ints
|
bi_ort_ints
|
||||||
tc_keywords
|
tc_keywords
|
||||||
non_hermit_dav
|
non_hermit_dav
|
||||||
|
Loading…
Reference in New Issue
Block a user